2-(3-hydroxyphenyl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 603447
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)Cc1cc(O)ccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C21H18N4O3/c1-25-17-8-3-9-18(28-16-7-4-10-22-13-16)20(17)21(24-25)23-19(27)12-14-5-2-6-15(26)11-14/h2-11,13,26H,12H2,1H3,(H,23,24,27)
• InChIKey: ANGPYSIFVRJHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: 2-(3-hydroxyphenyl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.431254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.018677
• LogD (pH = 7.4): 3.060914
• Log P: 3.0655408
• 摩尔折射率: 117.2523 cm^3
• 极化性: 40.912037 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.07
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5